2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole

C17H15ClN2O2 — CID 22069332

IUPAC2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole
SMILESClc1cc2c(cc1CCCc1nc3ccccc3[nH]1)OCO2
InChIInChI=1S/C17H15ClN2O2/c18-12-9-16-15(21-10-22-16)8-11(12)4-3-7-17-19-13-5-1-2-6-14(13)20-17/h1-2,5-6,8-9H,3-4,7,10H2,(H,19,20)
InChIKeyKVNSILBWYIOKPP-UHFFFAOYSA-N
MW314.77 g/mol
LogP4.12
Rot. Bonds4

About 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole

2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole (PubChem CID 22069332) has the molecular formula C17H15ClN2O2 and a molecular weight of 314.77 g/mol. Its IUPAC name is 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole.

Molecular Properties

Compound Name2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole
PubChem CID22069332
Molecular FormulaC17H15ClN2O2
Molecular Weight314.77 g/mol
Exact Mass314.08
IUPAC Name2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole
SMILESClc1cc2c(cc1CCCc1nc3ccccc3[nH]1)OCO2
InChIInChI=1S/C17H15ClN2O2/c18-12-9-16-15(21-10-22-16)8-11(12)4-3-7-17-19-13-5-1-2-6-14(13)20-17/h1-2,5-6,8-9H,3-4,7,10H2,(H,19,20)
InChIKeyKVNSILBWYIOKPP-UHFFFAOYSA-N
XLogP4.12
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.77
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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2-[3-(1H-indol-2-yl)propyl]-1H-benzimidazole
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2-[3-(3,4-dimethylphenyl)propyl]-1H-benzimidazole;hydrochloride
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2-(10-phenyldecyl)-1H-benzimidazole
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2-docosyl-1H-benzimidazole
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3-(1H-benzimidazol-2-yl)-N-[(Z)-1,3-benzodioxol-5-ylmethylideneamino]propanamide
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CID 87640795
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CID 12683083

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole?
The IUPAC name of 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole (CID 22069332) is 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole.
What is the SMILES notation for 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole?
The canonical SMILES for 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole is Clc1cc2c(cc1CCCc1nc3ccccc3[nH]1)OCO2.
What is the InChIKey of 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole?
The InChIKey is KVNSILBWYIOKPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2O2/c18-12-9-16-15(21-10-22-16)8-11(12)4-3-7-17-19-13-5-1-2-6-14(13)20-17/h1-2,5-6,8-9H,3-4,7,10H2,(H,19,20).
What are the key properties of 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole?
2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole has a molecular weight of 314.77 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-chloro-1,3-benzodioxol-5-yl)propyl]-1H-benzimidazole is sourced from PubChem (CID 22069332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).